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Environmental fate & pathways

Henry's Law constant

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Reference
Endpoint:
Henry's law constant
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2011
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
QSAR prediction:Well recognised QSAR considered reliable by OECD.
Qualifier:
according to guideline
Guideline:
other: QSAR model
Principles of method if other than guideline:
Using the Henry WIN v3.20 QSAR model, HENRYs LAW CONSTANT at 25 deg C was established.
GLP compliance:
no
Remarks:
not applicable. QSAR model
H:
0.006 Pa m³/mol
Temp.:
25 °C
Atm. press.:
101 325 Pa
Remarks on result:
other: HENRYs LAW CONSTANT at 25 deg C = 6.29E-008 atm-m3/mole= 2.57E-006 unitless= 6.38E-003 Pa-m3/mole

--------------------------- HENRYWIN v3.20 Results --------------------------

CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE

----------+---------------------------------------------+---------+----------

HYDROGEN | 25 Hydrogen to Carbon (aliphatic) Bonds | | -2.9919

HYDROGEN | 4 Hydrogen to Carbon (aromatic) Bonds | | -0.6172

FRAGMENT | 11 C-C | | 1.2793

FRAGMENT | 1 C-Car | | 0.1619

FRAGMENT | 6 Car-Car | | 1.5828

FRAGMENT | 1 Car-S | | 0.6345

FRAGMENT | 1 O-S | ESTIMATE| 0.2100

FRAGMENT | 2 O=S (sulfone-type) | ESTIMATE| 2.1000

FRAGMENT | 1 O-Na | ESTIMATE| 3.2300

----------+---------------------------------------------+---------+----------

RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 5.590

HENRYs LAW CONSTANT at 25 deg C = 6.29E-008 atm-m3/mole

= 2.57E-006 unitless

= 6.38E-003 Pa-m3/mole

 

 

 

 

 

 

 

Conclusions:
The estimated Henrys Law Constant (25 deg C) measured by calculation from EPI SuiteTM v4.1, HENRYWIN v3.20 Program was 6.29E-008 atm-m3/mole (6.38E-003 Pa-m3/mole , which is almost zero.
This is Exposure Assessment Tools and Models made from EPA (Environmental Protection Agency).
Executive summary:

The estimated Henrys Law Constant (25 deg C) measured by calculation from EPI SuiteTM v4.1, HENRYWIN v3.20 Program was 6.29E-008 atm-m3/mole (6.38E-003 Pa-m3/mole , which is almost zero.

This is Exposure Assessment Tools and Models made from EPA (Environmental Protection Agency).

Description of key information

The estimated Henrys Law Constant (25 deg C) measured by calculation from EPI SuiteTM v4.1, HENRYWIN v3.20 Program was 6.29E-008 atm-m3/mole (6.38E-003 Pa-m3/mole , which is almost zero.
This is Exposure Assessment Tools and Models made from EPA (Environmental Protection Agency).

Key value for chemical safety assessment

Henry's law constant (H) (in Pa m³/mol):
0.006
at the temperature of:
25 °C

Additional information

The estimated Henrys Law Constant (25 deg C) measured by calculation from EPI SuiteTM v4.1, HENRYWIN v3.20 Program was 6.29E-008 atm-m3/mole (6.38E-003 Pa-m3/mole , which is almost zero.

This is Exposure Assessment Tools and Models made from EPA (Environmental Protection Agency).